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2-Methylisoborneol

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium

General Information

Common Name: 2-Methylisoborneol
IUPAC Name: 1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol
Molecular Formula: C11H20O
SMILES: CC1(C2CCC1(C(C2)(C)O)C)C
Inchi: 1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3
Inchi Key: LFYXNXGVLGKVCJ-UHFFFAOYSA-N
Cas No: 2371-42-8

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 16913
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 168.28
Mass (g/mol) 168.151
Molar Refractivity 51.44
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings
TPSA 20.23
Hetero Atoms
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) 170
Boiling Point (°C@760.00mm Hg) 207.00 to 209.00
Vapor Pressure (mmHg@25.00 °C) 0.049
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP
iLOGP 2.50
XLOGP3 2.69
WLOGP 2.58
MLOGP 2.74
ESOL Log S -2.58
ESOL Solubility (mg/ml) 0.445
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.77
Ali Solubility (mg/ml) 0.29
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.52
Silicos-IT Solubility (mg/ml) 0.51
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.42
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.603
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.88
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0